11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C55H33N3S — CID 162703326

About 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 162703326) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 162703326
• Molecular Formula: C55H33N3S
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.24
• IUPAC Name: 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc2c(c1)ccc1c2nc(-c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)c2sc3ccccc3c21
• InChI: InChI=1S/C55H33N3S/c1-2-14-40-35(13-1)29-30-46-52-45-19-7-12-24-51(45)59-55(52)53(56-54(40)46)36-27-25-34(26-28-36)37-31-38(57-47-20-8-3-15-41(47)42-16-4-9-21-48(42)57)33-39(32-37)58-49-22-10-5-17-43(49)44-18-6-11-23-50(44)58/h1-33H
• InChIKey: QJSMJBHOMKHUOY-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 162703326) is 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2nc(-c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)c2sc3ccccc3c21.

What is the InChIKey of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is QJSMJBHOMKHUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-2-14-40-35(13-1)29-30-46-52-45-19-7-12-24-51(45)59-55(52)53(56-54(40)46)36-27-25-34(26-28-36)37-31-38(57-47-20-8-3-15-41(47)42-16-4-9-21-48(42)57)33-39(32-37)58-49-22-10-5-17-43(49)44-18-6-11-23-50(44)58/h1-33H.

What are the key properties of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 767.96 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 162703326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).